Computer-assisted Analysis of Carbon-13 NMR Spectral Data
Author: Neil A. B. Gray
Publisher:
Published: 1983
Total Pages: 48
ISBN-13:
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Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation
Author: Mikhail E Elyashberg
Publisher: Royal Society of Chemistry
Published: 2015-11-09
Total Pages: 505
ISBN-13: 1782625763
DOWNLOAD EBOOKComputer-Assisted Structure Elucidation (CASE) systems are a combination of software algorithms and tools to support and enable chemists and spectroscopists engaged in the process of molecular structure elucidation via the analysis of spectroscopic data. These expert systems dramatically reduce the time associated with structure elucidation and improve the reliability of the results. Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation describes the principles on which these expert systems for spectroscopic structure elucidation are based and concisely explains the algorithmic concepts behind the programs. The authors use their own personal experiences in the development of the Structure Elucidator (StrucEluc) CASE software system to discuss the present state-of-the-art in computer-assisted structure elucidation. Scientists that are presently using CASE systems will be interested in the algorithms and modern approaches and for organizations that are currently using the StrucEluc platform the book is designed to help researchers understand the strategies behind CASE as well as details regarding the StrucEluc platform. For scientists that have never used CASE systems they will now have access to all necessary information to understand CASE systems for mastering this new and very effective approach to structure elucidation. The authors overall goal is writing this book is to produce the 'must read' definitive text that will represent the results of decades of work to develop computer-assisted structure elucidation software systems. CASE systems are now powerful software tools commonly outperforming and correcting human interpretations of data. This book will also provide an historical perspective of the work of the founding fathers of the technique and identify the challenges that have been overcome to produce modern CASE systems.
Computer–Based Structure Elucidation from Spectral Data
Author: Mikhail E. Elyashberg
Publisher: Springer
Published: 2015-02-27
Total Pages: 458
ISBN-13: 3662464020
DOWNLOAD EBOOKHere, the authors introduce readers to solving molecular structure elucidation problems using the expert system ACD/Structure Elucidator. They explain in detail the concepts of the Computer-Assisted Structure Elucidation (CASE) approach and point out the crucial role of understanding the axiomatic nature of the data used to deduce the structure. Aspects covered include the main blocks of the expert system and essential features of the mathematical algorithms used. Graduate and PhD students as well as practicing chemists are provided with a detailed explanation of the various practical approaches depending on available spectral data peculiarities and the complexity of the unknown structure. This is supported by a large number of real-world completed examples, most of which are related to the structure elucidation of natural product molecules containing unusual skeletons. Dedicated software and further supplementary material are available at www.acdlabs.com/TeachingSE.
Computer-Enhanced Analytical Spectroscopy
Author: Henk Meuzelaar
Publisher: Springer Science & Business Media
Published: 2013-03-08
Total Pages: 280
ISBN-13: 1468453688
DOWNLOAD EBOOKJune 1986 brought together some of the world's leaders in computer enhanced analytical spectroscopy at Snowbird, Utah, for what the attendees decided to call "The First Hidden Peak Symposium." With the remarkable advances in both computer hardware and software, it is interesting to observe that, while many computational aspects of spectroscopic analysis have become routine, some of the more fundamental problems remain unsolved. The group that assembled included many of those who started trying to interpret chemical spectroscopy when computers were ponderous, slow, and not very accessible, as well as newcomers who never knew the day that spectrometers were delivered without attached computers. The synergism was excellent. Many new ideas, as well as this volume, resulted from interactions among the participants. The conclusion was that progress would be made on more fundamen tal problems now that hardware, software, and mathematics were coming together on a more sophisticated level. The feeling was that the level of sophistication is now adequate and that it is only a matter of time before automated spectral interpretation surpasses all but the most advanced human experts.
Signal Treatment and Signal Analysis in NMR
Author: D.N. Rutledge
Publisher: Elsevier
Published: 1996-06-10
Total Pages: 567
ISBN-13: 0080541208
DOWNLOAD EBOOKSignal analysis and signal treatment are integral parts of all types of Nuclear Magnetic Resonance. In the last ten years, much has been achieved in the development of dimensional spectra. At the same time new NMR techniques such as NMR Imaging and multidimensional spectroscopy have appeared, requiring entirely new methods of signal analysis. Up until now, most NMR texts and reference books limited their presentation of signal processing to a short introduction to the principles of the Fourier Transform, signal convolution, apodisation and noise reduction. To understand the mathematics of the newer signal processing techniques, it was necessary to go back to the primary references in NMR, chemometrics and mathematics journals. The objective of this book is to fill this void by presenting, in a single volume, both the theory and applications of most of these new techniques to Time-Domain, Frequency-Domain and Space-Domain NMR signals. Details are provided on many of the algorithms used and a companion CD-ROM is also included which contains some of the computer programs, either as source code or in executable form. Although it is aimed primarily at NMR users in the medical, industrial and academic fields, it should also interest chemometricians and programmers working with other techniques.
Computer-assisted Structure Elucidation
Author: Dennis H. Smith
Publisher:
Published: 1977
Total Pages: 156
ISBN-13:
DOWNLOAD EBOOKMethodologies for Metabolomics
Author: Norbert W. Lutz
Publisher: Cambridge University Press
Published: 2013-01-21
Total Pages: 641
ISBN-13: 0521765900
DOWNLOAD EBOOKMetabolomics, the global characterisation of the small molecule complement involved in metabolism, has evolved into a powerful suite of approaches for understanding the global physiological and pathological processes occurring in biological organisms. The diversity of metabolites, the wide range of metabolic pathways and their divergent biological contexts require a range of methodological strategies and techniques. Methodologies for Metabolomics provides a comprehensive description of the newest methodological approaches in metabolomic research. The most important technologies used to identify and quantify metabolites, including nuclear magnetic resonance and mass spectrometry, are highlighted. The integration of these techniques with classical biological methods is also addressed. Furthermore, the book presents statistical and chemometric methods for evaluation of the resultant data. The broad spectrum of topics includes a vast variety of organisms, samples and diseases, ranging from in vivo metabolomics in humans and animals to in vitro analysis of tissue samples, cultured cells and biofluids.
Computer-Enhanced Analytical Spectroscopy Volume 4
Author: Henk L. C. Meuzelaar
Publisher: Modern Analytical Chemistry
Published: 1993
Total Pages: 336
ISBN-13:
DOWNLOAD EBOOKCarbon-13 nuclear magnetic resonance spectrum simulation; New approaches to computer-aided NMR interpretation and structure prediction; Multivariate data analysis of 2D NMR matrices; Deconvolution and quantitative enhancement of multidimensional spectra; Automatic analysis and simulation of mass spectra; Multivariate analysis of time-resolved pyrolysis mass spectral data; Extracting qualitative and quantitative information from infrared emission spectral data; Confirmation of detected species using Kovats indices and very low resolution spectrometry correlation analysis; The synergy of computational chemistry and spectroscopy in understanding molecular structure and dynamics at interfaces; Enhancement of chemical information through computer-assisted examination of spectral variations; Resolving unmodeled components from UV-visible spectra with adaptive filtering; Artificial intelligence and neural networks applied to ion mobility spectrometry.
Computer-assisted Structure Elucidation
Author: Neil A. B. Gray
Publisher: Wiley-Interscience
Published: 1986
Total Pages: 568
ISBN-13:
DOWNLOAD EBOOKDrawing on a wide range of recent research, this book introduces the most important new algorithms for solving problems in structural chemistry. It is a review of problems related to the representation and manipulation of chemical data, illustrated with various approaches to their solutions.
Modern Methods of Polymer Characterization
Author: Howard G. Barth
Publisher: John Wiley & Sons
Published: 1991-09-03
Total Pages: 582
ISBN-13: 9780471828143
DOWNLOAD EBOOKPresents the methods used for characterization of polymers. In addition to theory and basic principles, the instrumentation and apparatus necessary for methods used to study the kinetic and thermodynamic interactions of a polymer with its environment are covered in detail. Some of the methods examined include polymer separations and characterization by size exclusion and high performance chromatography, inverse gas chromatography, osmometry, viscometry, ultracentrifugation, light scattering and spectroscopy.
